14.06.2013 11:12, wasim raja Mondal wrote:
ATOM 1 Ba1 ATOM 5 O 5 RMT( 1)=2.50000 AND RMT( 5)=0.00000 ATOM 2 Ba2 ATOM 6 O 6 RMT( 2)=2.50000 AND RMT( 6)=0.00000 ATOM 5 O 5 ATOM 5 O 5 RMT( 5)=0.00000 AND RMT( 5)=0.00000 atom Z RMT-max RMT 1 56.0 2.50000 2.50000 2 56.0 2.50000 2.50000 3 44.0 1.98 1.98 4 44.0 1.98 1.98 5 8.0 0.00 0.00 6 8.0 1.70 0.00
We see that already at the very first stage (setrmt) you have problems: the atomic radii of 5 and 6 atoms are zero, which is certainly wrong.
Later the symmetry program also shows an error in symmetry operations:
ERROR: (multiplicity of atom 4 )*(number of pointgroup-operations) ERROR: is NOT = (number of spacegroup-operations) ERROR: MULT: 24 ISYM: 6 NSYM 24 ERROR: Check your struct file with x sgroup
And you have already an advice from the clever program:
STOP: YOU MUST FIX your struct file
Search the error in the struct file, if you fail - send it as attachment. Best wishes Lyudmila Dobysheva ------------------------------------------------------------------ Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci. 426001 Izhevsk, ul.Kirova 132 RUSSIA ------------------------------------------------------------------ Tel.:7(3412) 442118 (home), 218988(office), 722529(Fax) E-mail: l...@ftiudm.ru lyuk...@mail.ru (office) lyuk...@gmail.com (home) Skype: lyuka17 (home), lyuka18 (office) http://fti.udm.ru/content/view/25/103/lang,english/ ------------------------------------------------------------------ _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html